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TY1

TY1
Name:	O-tert-butyl-L-tyrosine
Formula:	C13 H19 N O3
SMILES:	O=C(O)C(N)Cc1ccc(OC(C)(C)C)cc1
InChi:	InChI=1S/C13H19NO3/c1-13(2,3)17-10-6-4-9(5-7-10)8-11(14)12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16)/t11-/m0/s1
Definition date:	2010-10-06
Last modified:	2024-09-27
Identifier:	O-tert-butyl-L-tyrosine

IY8

IY8
Name:	methoxy-[(~{E},3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]tridec-11-enyl]phosphinous acid
Formula:	C19 H35 O6 P
SMILES:	COC(=O)[CH]([CH](CCCCCCCC=CC)CC[P](O)(=O)OC)C(C)=O
InChi:	InChI=1S/C19H35O6P/c1-5-6-7-8-9-10-11-12-13-17(14-15-26(22,23)25-4)18(16(2)20)19(21)24-3/h5-6,17-18H,7-15H2,1-4H3,(H,22,23)/b6-5+/t17-,18+/m1/s1
Definition date:	2022-04-20
Last modified:	2024-09-27
Release date:	2022-09-28
Identifier:	methoxy-[(~{E},3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]tridec-11-enyl]phosphinic acid

TY2

TY2
Name:	3-AMINO-L-TYROSINE
Formula:	C9 H12 N2 O3
SMILES:	O=C(O)C(N)Cc1ccc(O)c(N)c1
InChi:	InChI=1S/C9H12N2O3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,10-11H2,(H,13,14)/t7-/m0/s1
Definition date:	2007-11-17
Last modified:	2024-09-27
Identifier:	3-amino-L-tyrosine

I3R

I3R
Name:	2-chloro-1-[(5R)-3-phenyl-5-(quinoxalin-5-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
Formula:	C19 H15 Cl N4 O
SMILES:	O=C(CCl)N1N=C(CC1c1cccc2nccnc21)c1ccccc1
InChi:	InChI=1S/C19H15ClN4O/c20-12-18(25)24-17(11-16(23-24)13-5-2-1-3-6-13)14-7-4-8-15-19(14)22-10-9-21-15/h1-10,17H,11-12H2/t17-/m1/s1
Definition date:	2023-05-03
Last modified:	2024-09-27
Release date:	2023-06-07
Identifier:	2-chloro-1-[(5R)-3-phenyl-5-(quinoxalin-5-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one

V5N

V5N
Name:	(2S,3S)-2-azanyl-3-(1H-imidazol-5-yl)-3-oxidanyl-propanoic acid
Formula:	C6 H9 N3 O3
SMILES:	N[CH]([CH](O)c1[nH]cnc1)C(O)=O
InChi:	InChI=1S/C6H9N3O3/c7-4(6(11)12)5(10)3-1-8-2-9-3/h1-2,4-5,10H,7H2,(H,8,9)(H,11,12)/t4-,5+/m0/s1
Definition date:	2021-04-19
Last modified:	2024-09-27
Release date:	2021-06-02
Identifier:	(2~{S},3~{S})-2-azanyl-3-(1~{H}-imidazol-5-yl)-3-oxidanyl-propanoic acid

JRY

JRY
Name:	hexylcarbamic acid
Formula:	C7 H15 N O2
SMILES:	C(=O)(NCCCCCC)O
InChi:	InChI=1S/C7H15NO2/c1-2-3-4-5-6-8-7(9)10/h8H,2-6H2,1H3,(H,9,10)
Definition date:	2018-09-19
Last modified:	2024-09-27
Release date:	2019-01-23
Identifier:	hexylcarbamic acid

UCV

UCV
Name:	1-[(2~{S})-2-azanyl-3-methyl-butyl]urea
Formula:	C6 H15 N3 O
SMILES:	CC(C)[CH](N)CNC(N)=O
InChi:	InChI=1S/C6H15N3O/c1-4(2)5(7)3-9-6(8)10/h4-5H,3,7H2,1-2H3,(H3,8,9,10)/t5-/m1/s1
Definition date:	2018-08-22
Last modified:	2024-09-27
Release date:	2020-07-08
Identifier:	1-[(2~{S})-2-azanyl-3-methyl-butyl]urea

LE1

LE1
Name:	3-sulfanyl-L-valine
Formula:	C5 H11 N O2 S
SMILES:	O=C(O)C(N)C(S)(C)C
InChi:	InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1
Synonyms:	L-LE1ICILLAMINE
Definition date:	2009-05-15
Last modified:	2024-09-27
Identifier:	3-sulfanyl-L-valine

TY5

TY5
Name:	O-benzyl-L-tyrosine
Formula:	C16 H17 N O3
SMILES:	O=C(O)C(N)Cc2ccc(OCc1ccccc1)cc2
InChi:	InChI=1S/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m0/s1
Definition date:	2010-12-10
Last modified:	2024-09-27
Identifier:	O-benzyl-L-tyrosine

AWQ

AWQ
Name:	3-[4-(2-hydroxy-2-oxoethyl)-2,5-dimethyl-1~{H}-pyrrol-3-yl]propanoic acid
Formula:	C11 H15 N O4
SMILES:	Cc1[nH]c(C)c(CC(O)=O)c1CCC(O)=O
InChi:	InChI=1S/C11H15NO4/c1-6-8(3-4-10(13)14)9(5-11(15)16)7(2)12-6/h12H,3-5H2,1-2H3,(H,13,14)(H,15,16)
Definition date:	2017-08-29
Last modified:	2024-09-27
Release date:	2017-09-06
Identifier:	3-[4-(2-hydroxy-2-oxoethyl)-2,5-dimethyl-1~{H}-pyrrol-3-yl]propanoic acid

JS0

JS0
Name:	[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanol
Formula:	C20 H25 N3 O2
SMILES:	OCc1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1
InChi:	InChI=1S/C20H25N3O2/c1-2-9-22-11-13-23(14-12-22)10-4-15-25-19-6-3-5-17-7-8-18(16-24)21-20(17)19/h1,3,5-8,24H,4,9-16H2
Synonyms:	8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde
Definition date:	2022-05-09
Last modified:	2024-09-27
Release date:	2023-02-01
Identifier:	[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanol

WGU

WGU
Name:	(1S,2S)-2-[(N-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C24 H36 F N3 O9 S
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H36FN3O9S/c1-14(2)11-18(28-23(32)36-13-24(3,4)37-17-7-5-16(25)6-8-17)21(30)27-19(22(31)38(33,34)35)12-15-9-10-26-20(15)29/h5-8,14-15,18-19,22,31H,9-13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22-/m0/s1
Definition date:	2022-09-08
Last modified:	2024-09-27
Release date:	2022-09-14
Identifier:	(1S,2S)-2-[(N-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

LE2

LE2
Name:	N-(2-phenylethyl)thioformamide
Formula:	C9 H11 N S
SMILES:	S=CNCCc1ccccc1
InChi:	InChI=1S/C9H11NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,10,11)
Synonyms:	Phenylethyl isothiocyanate, bound form
Definition date:	2011-07-08
Last modified:	2024-09-27
Identifier:	N-(2-phenylethyl)thioformamide

Y8O

Y8O
Name:	(1R,2S,5S)-3-[N-(difluoroacetyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C24 H37 F2 N5 O4
SMILES:	CC1(C)C2C(C(=O)NC(C=N)CC3CCCNC3=O)N(CC21)C(=O)C(NC(=O)C(F)F)C(C)(C)C
InChi:	InChI=1S/C24H37F2N5O4/c1-23(2,3)17(30-21(34)18(25)26)22(35)31-11-14-15(24(14,4)5)16(31)20(33)29-13(10-27)9-12-7-6-8-28-19(12)32/h10,12-18,27H,6-9,11H2,1-5H3,(H,28,32)(H,29,33)(H,30,34)/b27-10-/t12-,13-,14-,15-,16-,17+/m0/s1
Definition date:	2023-01-12
Last modified:	2024-09-27
Release date:	2023-12-06
Identifier:	(1R,2S,5S)-3-[N-(difluoroacetyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

Z9J

Z9J
Name:	3-{[(3-{[(2-aminoethyl)sulfanyl]methyl}phenyl)methyl]sulfanyl}propanoic acid
Formula:	C13 H19 N O2 S2
SMILES:	NCCSCc1cccc(CSCCC(O)=O)c1
InChi:	InChI=1S/C13H19NO2S2/c14-5-7-18-10-12-3-1-2-11(8-12)9-17-6-4-13(15)16/h1-3,8H,4-7,9-10,14H2,(H,15,16)
Synonyms:	3-[[3-(2-azanylethylsulfanylmethyl)phenyl]methylsulfanyl]propanoic acid
Definition date:	2024-01-22
Last modified:	2024-09-27
Release date:	2024-04-24
Identifier:	3-[[3-(2-azanylethylsulfanylmethyl)phenyl]methylsulfanyl]propanoic acid

Y8P

Y8P
Name:	(3~{S},4~{S})-4-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid
Formula:	C16 H25 N2 O7 P
SMILES:	Oc1c(CNC2CC(CCC2C)C(=O)O)c(cnc1C)COP(=O)(O)O
InChi:	InChI=1S/C16H25N2O7P/c1-9-3-4-11(16(20)21)5-14(9)18-7-13-12(8-25-26(22,23)24)6-17-10(2)15(13)19/h6,9,11,14,18-19H,3-5,7-8H2,1-2H3,(H,20,21)(H2,22,23,24)/t9-,11?,14+/m0/s1
Definition date:	2021-02-10
Last modified:	2024-09-27
Release date:	2021-08-25
Identifier:	(1R,3R,4S)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclohexane-1-carboxylic acid

YOP

YOP
Name:	3-[(2S)-2-amino-3-hydroxypropyl]pyridin-2(5H)-one
Formula:	C8 H12 N2 O2
SMILES:	O=C1NC=CC=C1CC(N)CO
InChi:	InChI=1S/C8H12N2O2/c9-7(5-11)4-6-2-1-3-10-8(6)12/h1-3,7,11H,4-5,9H2,(H,10,12)/t7-/m0/s1
Definition date:	2021-03-17
Last modified:	2024-09-27
Release date:	2021-08-25
Identifier:	3-[(2S)-2-amino-3-hydroxypropyl]pyridin-2(1H)-one

UCY

UCY
Name:	(1S)-2,2-dimethylcyclopentyl (R)-methylphosphinate
Formula:	C8 H17 O2 P
SMILES:	CP(=O)OC1C(C)(CCC1)C
InChi:	InChI=1S/C8H17O2P/c1-8(2)6-4-5-7(8)10-11(3)9/h7,11H,4-6H2,1-3H3/t7-/m0/s1
Synonyms:	2,2-dimethylcyclopentyl methylphosphinate
Definition date:	2020-05-07
Last modified:	2024-09-27
Release date:	2021-02-17
Identifier:	(1S)-2,2-dimethylcyclopentyl (R)-methylphosphinate

TY8

TY8
Name:	2,4-bis(hydroperoxy)-5-hydroxy-L-phenylalanine
Formula:	C9 H11 N O7
SMILES:	O=C(O)C(N)Cc1c(OO)cc(OO)c(O)c1
InChi:	InChI=1S/C9H11NO7/c10-5(9(12)13)1-4-2-6(11)8(17-15)3-7(4)16-14/h2-3,5,11,14-15H,1,10H2,(H,12,13)/t5-/m0/s1
Definition date:	2010-07-19
Last modified:	2024-09-27
Identifier:	2,4-bis(hydroperoxy)-5-hydroxy-L-phenylalanine

W0B

W0B
Name:	diphenylmethyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
Formula:	C29 H35 N3 O5
SMILES:	O=C1NCCC1CC(CO)NC(=O)C1C2C(CN1C(=O)OC(c1ccccc1)c1ccccc1)C2(C)C
InChi:	InChI=1S/C29H35N3O5/c1-29(2)22-16-32(24(23(22)29)27(35)31-21(17-33)15-20-13-14-30-26(20)34)28(36)37-25(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25,33H,13-17H2,1-2H3,(H,30,34)(H,31,35)/t20-,21+,22-,23-,24-/m0/s1
Definition date:	2023-09-21
Last modified:	2024-09-27
Release date:	2024-09-25
Identifier:	diphenylmethyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

LE3

LE3
Name:	N-{4-[(R)-methylsulfinyl]butyl}thioformamide
Formula:	C6 H13 N O S2
SMILES:	O=S(CCCCNC=S)C
InChi:	InChI=1S/C6H13NOS2/c1-10(8)5-3-2-4-7-6-9/h6H,2-5H2,1H3,(H,7,9)/t10-/m1/s1
Synonyms:	L-Sulforaphane, bound form
Definition date:	2011-07-08
Last modified:	2024-09-27
Release date:	2012-09-28
Identifier:	N-{4-[(R)-methylsulfinyl]butyl}thioformamide

ZS8

ZS8
Name:	(2S)-2-amino-2-methyldec-8-ynoic acid
Formula:	C11 H19 N O2
SMILES:	NC(C(=O)O)(C)CCCCCC#CC
InChi:	InChI=1S/C11H19NO2/c1-3-4-5-6-7-8-9-11(2,12)10(13)14/h5-9,12H2,1-2H3,(H,13,14)/t11-/m0/s1
Definition date:	2016-04-06
Last modified:	2024-09-27
Release date:	2016-10-19
Identifier:	(2S)-2-amino-2-methyldec-8-ynoic acid

Y8R

Y8R
Name:	2-ethanoyl-3-oxidanyl-cyclohex-2-en-1-one
Formula:	C8 H10 O3
SMILES:	CC(=O)C1=C(O)CCCC1=O
InChi:	InChI=1S/C8H10O3/c1-5(9)8-6(10)3-2-4-7(8)11/h10H,2-4H2,1H3
Definition date:	2023-11-27
Last modified:	2024-09-27
Release date:	2024-10-02
Identifier:	2-ethanoyl-3-oxidanyl-cyclohex-2-en-1-one

TY9

TY9
Name:	3,4-bis(hydroperoxy)-5-hydroxy-L-phenylalanine
Formula:	C9 H11 N O7
SMILES:	O=C(O)C(N)Cc1cc(O)c(OO)c(OO)c1
InChi:	InChI=1S/C9H11NO7/c10-5(9(12)13)1-4-2-6(11)8(17-15)7(3-4)16-14/h2-3,5,11,14-15H,1,10H2,(H,12,13)/t5-/m0/s1
Definition date:	2010-07-19
Last modified:	2024-09-27
Identifier:	3,4-bis(hydroperoxy)-5-hydroxy-L-phenylalanine

ZS9

ZS9
Name:	dehydrocostus lactone, bound form
Formula:	C15 H20 O2
SMILES:	C=C1CCC2C(C)C(=O)OC2C2C1CCC2=C
InChi:	InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h10-14H,1-2,4-7H2,3H3/t10-,11-,12+,13-,14+/m0/s1
Definition date:	2023-07-03
Last modified:	2024-09-27
Release date:	2024-07-03
Identifier:	(3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidenedecahydroazuleno[4,5-b]furan-2(3H)-one

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